#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179504 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340184
loop_
_publ_author_name
'Lü, Zhengliang'
'Wang, Xinyi'
'Liu, Zhiliang'
'Liao, Fuhui'
'Gao, Song'
'Xiong, Rengen'
'Ma, Hongwei'
'Zhang, Deqing'
'Zhu, Daoben'
_publ_section_title
;
 Tuning the magnetic behavior via dehydration/hydration treatment of a new
 ferrimagnet with the composition of K0.2Mn1.4Cr(CN)6 x 6H2O.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              999
_journal_page_last               1004
_journal_paper_doi               10.1021/ic051145f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum
'C17.14 H34.28 Cr2.86 K0.57 Mn4 N17.14 O17.14'
_chemical_formula_weight         1145.62
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.7836(12)
_cell_length_b                   10.7836(12)
_cell_length_c                   10.7836(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      3.27
_cell_volume                     1254.0(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL ,'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3036
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_type   empiral
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     exti
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+1.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                145
_reflns_number_total             162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051145fsi20051026_053559.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Fm-3m '
_cod_database_code               4340184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0000 0.0000 0.0000 0.0325(5) Uani 1 48 d S
Cr1 Cr 0.5000 0.0000 0.0000 0.0286(5) Uani 0.71 48 d SP
C1 C 0.3088(6) 0.0000 0.0000 0.0424(13) Uani 0.71 8 d SP
N1 N 0.2042(5) 0.0000 0.0000 0.0874(17) Uani 0.71 8 d SP
O1 O 0.2042(5) 0.0000 0.0000 0.0874(17) Uani 0.36 8 d SP
K1 K 0.2500 0.2500 0.2500 0.17(9) Uani 0.07 24 d SP
O2 O 0.184(4) 0.184(4) 0.316(4) 0.32(4) Uani 0.27 6 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Mn1 O1 90.0 . 105
N1 Mn1 N1 180.0 . 97
O1 Mn1 N1 90.0 105 97
N1 Mn1 N1 90.0 . 5
O1 Mn1 N1 90.0 105 5
N1 Mn1 N1 90.0 97 5
N1 Mn1 N1 90.0 . 101
O1 Mn1 N1 90.0 105 101
N1 Mn1 N1 90.0 97 101
N1 Mn1 N1 180.0 5 101
N1 Mn1 N1 90.0 . 9
O1 Mn1 N1 180.0 105 9
N1 Mn1 N1 90.0 97 9
N1 Mn1 N1 90.0 5 9
N1 Mn1 N1 90.0 101 9
N1 Mn1 N1 90.0 . 105
O1 Mn1 N1 0.0 105 105
N1 Mn1 N1 90.0 97 105
N1 Mn1 N1 90.0 5 105
N1 Mn1 N1 90.0 101 105
N1 Mn1 N1 180.0 9 105
N1 Mn1 O1 180.0 . 97
O1 Mn1 O1 90.0 105 97
N1 Mn1 O1 0.0 97 97
N1 Mn1 O1 90.0 5 97
N1 Mn1 O1 90.0 101 97
N1 Mn1 O1 90.0 9 97
N1 Mn1 O1 90.0 105 97
N1 Mn1 O1 90.0 . 5
O1 Mn1 O1 90.0 105 5
N1 Mn1 O1 90.0 97 5
N1 Mn1 O1 0.0 5 5
N1 Mn1 O1 180.0 101 5
N1 Mn1 O1 90.0 9 5
N1 Mn1 O1 90.0 105 5
O1 Mn1 O1 90.0 97 5
N1 Mn1 O1 90.0 . 101
O1 Mn1 O1 90.0 105 101
N1 Mn1 O1 90.0 97 101
N1 Mn1 O1 180.0 5 101
N1 Mn1 O1 0.0 101 101
N1 Mn1 O1 90.0 9 101
N1 Mn1 O1 90.0 105 101
O1 Mn1 O1 90.0 97 101
O1 Mn1 O1 180.0 5 101
N1 Mn1 O1 90.0 . 9
O1 Mn1 O1 180.0 105 9
N1 Mn1 O1 90.0 97 9
N1 Mn1 O1 90.0 5 9
N1 Mn1 O1 90.0 101 9
N1 Mn1 O1 0.0 9 9
N1 Mn1 O1 180.0 105 9
O1 Mn1 O1 90.0 97 9
O1 Mn1 O1 90.0 5 9
O1 Mn1 O1 90.0 101 9
C1 Cr1 C1 90.0 57_554 77_545
C1 Cr1 C1 90.0 57_554 97_655
C1 Cr1 C1 90.0 77_545 97_655
C1 Cr1 C1 180.0 57_554 153
C1 Cr1 C1 90.0 77_545 153
C1 Cr1 C1 90.0 97_655 153
C1 Cr1 C1 90.0 57_554 173
C1 Cr1 C1 180.0 77_545 173
C1 Cr1 C1 90.0 97_655 173
C1 Cr1 C1 90.0 153 173
C1 Cr1 C1 90.0 57_554 .
C1 Cr1 C1 90.0 77_545 .
C1 Cr1 C1 180.0 97_655 .
C1 Cr1 C1 90.0 153 .
C1 Cr1 C1 90.0 173 .
N1 C1 Cr1 180.0 . .
C1 N1 Mn1 180.0 . .
O2 K1 O2 109.471(10) 74 28
O2 K1 O2 109.47(2) 74 51
O2 K1 O2 109.471(4) 28 51
O2 K1 O2 109.471(2) 74 .
O2 K1 O2 109.5 28 .
O2 K1 O2 109.471(5) 51 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.202(6) .
Mn1 O1 2.202(6) 105
Mn1 N1 2.202(6) 97
Mn1 N1 2.202(6) 5
Mn1 N1 2.202(6) 101
Mn1 N1 2.202(6) 9
Mn1 N1 2.202(6) 105
Mn1 O1 2.202(6) 97
Mn1 O1 2.202(6) 5
Mn1 O1 2.202(6) 101
Mn1 O1 2.202(6) 9
Cr1 C1 2.062(6) 57_554
Cr1 C1 2.062(6) 77_545
Cr1 C1 2.062(6) 97_655
Cr1 C1 2.062(6) 153
Cr1 C1 2.062(6) 173
Cr1 C1 2.062(6) .
C1 N1 1.128(10) .
K1 O2 1.23(8) 74
K1 O2 1.23(8) 28
K1 O2 1.23(8) 51
K1 O2 1.23(8) .
